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BDBM135231

E3L005762
Internal ID: BDB005762
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005762/BDB005762.sdf
Basic Properties
Compound ID
E3L005762
Internal ID
BDB005762
Molecular formula
C29H34ClN7O3
Molecular weight
564.090000
Exact mass
563.241166
XLogP
5.3216
TPSA
114.9600
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
SICWPWHPJFOOOQ-UHFFFAOYSA-N
SMILES
CC1CCC(Cn2c(N3CCCC4COCCC43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM135231 (preferred) BDBM135231 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM135231 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135231 Open - 10.7270/Q29C6W3K
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCC(Cn2c(N3CCCC4COCCC43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005762/BDB005762.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005762/BDB005762.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005762/BDB005762.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005762/BDB005762.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005762/BDB005762.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135231 IC50 29 nM High DOI: 10.7270/Q29C6W3K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135231 IC50 8 nM Very high DOI: 10.7270/Q29C6W3K 1